N-[4-(3-aminoprop-1-ynyl)-2-methylphenyl]-2-tert-butylsulfanylacetamide

C16H22N2OS — CID 60814387

IUPACN-[4-(3-aminoprop-1-ynyl)-2-methylphenyl]-2-tert-butylsulfanylacetamide
SMILESCc1cc(C#CCN)ccc1NC(=O)CSC(C)(C)C
InChIInChI=1S/C16H22N2OS/c1-12-10-13(6-5-9-17)7-8-14(12)18-15(19)11-20-16(2,3)4/h7-8,10H,9,11,17H2,1-4H3,(H,18,19)
InChIKeyFQHOOKSMGXSUHM-UHFFFAOYSA-N
MW290.43 g/mol
LogP2.78
Rot. Bonds3

About N-[4-(3-aminoprop-1-ynyl)-2-methylphenyl]-2-tert-butylsulfanylacetamide

N-[4-(3-aminoprop-1-ynyl)-2-methylphenyl]-2-tert-butylsulfanylacetamide (PubChem CID 60814387) has the molecular formula C16H22N2OS and a molecular weight of 290.43 g/mol. Its IUPAC name is N-[4-(3-aminoprop-1-ynyl)-2-methylphenyl]-2-tert-butylsulfanylacetamide.

Molecular Properties

Compound NameN-[4-(3-aminoprop-1-ynyl)-2-methylphenyl]-2-tert-butylsulfanylacetamide
PubChem CID60814387
Molecular FormulaC16H22N2OS
Molecular Weight290.43 g/mol
Exact Mass290.15
IUPAC NameN-[4-(3-aminoprop-1-ynyl)-2-methylphenyl]-2-tert-butylsulfanylacetamide
SMILESCc1cc(C#CCN)ccc1NC(=O)CSC(C)(C)C
InChIInChI=1S/C16H22N2OS/c1-12-10-13(6-5-9-17)7-8-14(12)18-15(19)11-20-16(2,3)4/h7-8,10H,9,11,17H2,1-4H3,(H,18,19)
InChIKeyFQHOOKSMGXSUHM-UHFFFAOYSA-N
XLogP2.78
TPSA55.12 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500290.43
LogP ≤ 52.78
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'triple_bond', 'substructure': 'N/A'}

Analyze N-[4-(3-aminoprop-1-ynyl)-2-methylphenyl]-2-tert-butylsulfanylacetamide with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

N-[4-(3-aminoprop-1-ynyl)-2-methylphenyl]-3-methoxy-3-methylbutanamide
CID 103021948
methyl N-[4-(3-aminoprop-1-ynyl)-2-methylphenyl]carbamate
CID 60813432
N-[4-(3-aminoprop-1-ynyl)-2-methylphenyl]-3-methoxypropanamide
CID 62589692
N-[4-(3-aminoprop-1-ynyl)-2-methylphenyl]-2-propan-2-yloxyacetamide
CID 112603664
N-[4-(3-aminoprop-1-ynyl)-2-methylphenyl]-2-propoxyacetamide
CID 107940419
N-[4-(3-aminoprop-1-ynyl)-2-methylphenyl]-3-propoxypropanamide
CID 62715476
2-tert-butylsulfanyl-N-(2-methyl-4-sulfamoylphenyl)acetamide
CID 61132847
N-[4-(3-aminoprop-1-ynyl)-2-methylphenyl]-2-methylpropane-2-sulfonamide
CID 63687882
N-[4-(3-aminoprop-1-ynyl)-2-methylphenyl]-4-hydroxybenzamide
CID 60813882
N-[4-(3-aminoprop-1-ynyl)-2-methylphenyl]-4-chlorobenzamide
CID 60813543
2-methylpropyl N-[4-(3-aminoprop-1-ynyl)-2-methylphenyl]carbamate
CID 60813431
N-[4-(3-aminoprop-1-ynyl)-2-methylphenyl]-3-(furan-2-yl)propanamide
CID 60814390

Frequently Asked Questions

What is the IUPAC name of N-[4-(3-aminoprop-1-ynyl)-2-methylphenyl]-2-tert-butylsulfanylacetamide?
The IUPAC name of N-[4-(3-aminoprop-1-ynyl)-2-methylphenyl]-2-tert-butylsulfanylacetamide (CID 60814387) is N-[4-(3-aminoprop-1-ynyl)-2-methylphenyl]-2-tert-butylsulfanylacetamide.
What is the SMILES notation for N-[4-(3-aminoprop-1-ynyl)-2-methylphenyl]-2-tert-butylsulfanylacetamide?
The canonical SMILES for N-[4-(3-aminoprop-1-ynyl)-2-methylphenyl]-2-tert-butylsulfanylacetamide is Cc1cc(C#CCN)ccc1NC(=O)CSC(C)(C)C.
What is the InChIKey of N-[4-(3-aminoprop-1-ynyl)-2-methylphenyl]-2-tert-butylsulfanylacetamide?
The InChIKey is FQHOOKSMGXSUHM-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H22N2OS/c1-12-10-13(6-5-9-17)7-8-14(12)18-15(19)11-20-16(2,3)4/h7-8,10H,9,11,17H2,1-4H3,(H,18,19).
What are the key properties of N-[4-(3-aminoprop-1-ynyl)-2-methylphenyl]-2-tert-butylsulfanylacetamide?
N-[4-(3-aminoprop-1-ynyl)-2-methylphenyl]-2-tert-butylsulfanylacetamide has a molecular weight of 290.43 g/mol, XLogP of 2.78, 3 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-(3-aminoprop-1-ynyl)-2-methylphenyl]-2-tert-butylsulfanylacetamide is sourced from PubChem (CID 60814387), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).